Information card for entry 4037052

Structure parameters

• Formula: C12 H15 N O
• Calculated formula: C12 H15 N O
• SMILES: [C@@H]12CN(C)C[C@@H]1[C@H]2c1cc(O)ccc1
• Title of publication: Design, Synthesis, and Biological Evaluation of Structurally Rigid Analogues of 4-(3-Hydroxyphenyl)piperidine Opioid Receptor Antagonists.
• Authors of publication: Runyon, Scott P.; Kormos, Chad M.; Gichinga, Moses G.; Mascarella, S. Wayne; Navarro, Hernán A; Deschamps, Jeffrey R.; Imler, Gregory H.; Carroll, F. Ivy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 21
• Pages of publication: 10383 - 10391
• a: 7.9239 ± 0.0003 Å
• b: 16.055 ± 0.0007 Å
• c: 8.1077 ± 0.0004 Å
• α: 90°
• β: 100.693 ± 0.002°
• γ: 90°
• Cell volume: 1013.54 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2475
• Weighted residual factors for all reflections included in the refinement: 0.2697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No